3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide

C15H12N4O2S2 — CID 45022491

IUPAC3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2nnc(/N=C/c3cccs3)s2)c1
InChIInChI=1S/C15H12N4O2S2/c1-21-11-5-2-4-10(8-11)13(20)17-15-19-18-14(23-15)16-9-12-6-3-7-22-12/h2-9H,1H3,(H,17,19,20)/b16-9+
InChIKeyMFYVGOHJEFJHRQ-CXUHLZMHSA-N
MW344.42 g/mol
LogP3.61
Rot. Bonds5

About 3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide

3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 45022491) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID45022491
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC Name3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2nnc(/N=C/c3cccs3)s2)c1
InChIInChI=1S/C15H12N4O2S2/c1-21-11-5-2-4-10(8-11)13(20)17-15-19-18-14(23-15)16-9-12-6-3-7-22-12/h2-9H,1H3,(H,17,19,20)/b16-9+
InChIKeyMFYVGOHJEFJHRQ-CXUHLZMHSA-N
XLogP3.61
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide (CID 45022491) is 3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide is COc1cccc(C(=O)Nc2nnc(/N=C/c3cccs3)s2)c1.
What is the InChIKey of 3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is MFYVGOHJEFJHRQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c1-21-11-5-2-4-10(8-11)13(20)17-15-19-18-14(23-15)16-9-12-6-3-7-22-12/h2-9H,1H3,(H,17,19,20)/b16-9+.
What are the key properties of 3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?
3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 344.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[5-[(E)-thiophen-2-ylmethylideneamino]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 45022491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).